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Cover Picture: Identification of the Most Stable Sc 2 C 80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations (Chin. J. Chem. 4/2012)
Author(s) -
Wu Jingyi,
Wang Taishan,
Shu Chunying,
Lü Xin,
Wang Chunru
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201290011
Subject(s) - chemistry , moiety , spectral line , molecular orbital , ionization energy , structural isomer , crystallography , covalent bond , ionization , electronic structure , computational chemistry , stereochemistry , molecule , organic chemistry , ion , physics , astronomy
The cover picture shows three Sc 2 @C 80 isomers predicted by theoretical calculations. The calculated results clearly show that Sc 2 @C 80 ‐ I h , Sc 2 @C 80 ‐ D 5 h , and Sc 2 C 2 @C 78 ‐ C 2 v can be identified as three isomers corresponding to the experimentally isolated Sc 2 C 80 isomers. Frontier molecular orbital analysis indicates that the two Sc 2 @C 80 isomers have a charge state as (Sc 3+ ) 2 @C 80 6− and the Sc 2 C 2 @C 78 has a charge state of (Sc 3+ ) 2 C 2 2− @C 78 4− . Moreover, the metal‐cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13 C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. More details are discussed in the article by Wang et al. on page 765–770.